GENERAL INFO

Title: 000267562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8FN5O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -944.944141613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0076 2.4774 2.0994 3.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7077 -106.6173 -98.2057 2.3494 3.4582 2.5206

JOB |

Energies

Energy Value Units
SCF Done: -944.944139376 Eh
Zero-point correction 0.172655 Eh
Thermal correction to Energy 0.188254 Eh
Thermal correction to Enthalpy 0.189198 Eh
Thermal correction to Gibbs Free Energy 0.127920 Eh
Sum of electronic and zero-point Energies -944.771484 Eh
Sum of electronic and thermal Energies -944.755885 Eh
Sum of electronic and thermal Enthalpies -944.754941 Eh
Sum of electronic and thermal Free Energies -944.816219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9602 -2.6167 -1.9715 3.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3741 -106.4474 -98.1711 -1.9969 -3.1704 3.3129

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